CID 131801979

1-nervonoyl-3-eicsoatetraenoyl-sn-glycerol

Structural Information

Molecular Formula
C47H82O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C47H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,45,48H,3-5,7,9-11,13,15-16,21-26,28,30-44H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,29-27-/t45-/m0/s1
InChIKey
JQXXNXSETLEOCH-HMKRARAHSA-N
Compound name
[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

726.6162 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.62348 285.0
[M+Na]+ 749.60542 286.7
[M+NH4]+ 744.65002 285.2
[M+K]+ 765.57936 288.0
[M-H]- 725.60892 270.4
[M+Na-2H]- 747.59087 282.3
[M]+ 726.61565 281.7
[M]- 726.61675 281.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.